In-Silico Structure Database (LMISSD)

Common Name
PS(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010438
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
779.473737
Formula
C42H70NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
MTZSGDVDICFMNR-IXQZZVFOSA-N
InChi (Click to copy)
InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,38-39H,3-4,6,8-10,15-16,21-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-/t38-,39+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 830.13
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.76
Molar Refractivity 219.06